GENERAL INFO
Title:
propiconazole_RR_CONF42_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202466
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27217052
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27217052
Eh
Zero-point correction
0.306488
Eh
Thermal correction to Energy
0.326764
Eh
Thermal correction to Enthalpy
0.327708
Eh
Thermal correction to Gibbs Free Energy
0.255151
Eh
Sum of electronic and zero-point Energies
-1816.965683
Eh
Sum of electronic and thermal Energies
-1816.945407
Eh
Sum of electronic and thermal Enthalpies
-1816.944463
Eh
Sum of electronic and thermal Free Energies
-1817.017020
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.8872
30.0874
44.0113
46.7217
67.7495
71.7670
86.2129
98.4699
127.6472
153.5931
166.1574
173.4388
191.8641
200.3773
238.8612
257.9864
267.9761
299.5619
327.6299
349.4392
374.6575
378.3137
401.9173
408.4788
462.4731
491.9991
512.3272
519.9501
573.7785
641.1579
669.9252
678.2515
692.1025
716.1031
739.0699
747.8861
777.8082
793.7691
811.2992
839.4692
847.2782
879.3049
882.9528
888.7604
901.1624
903.3356
925.5077
945.7214
967.1765
978.9644
986.8156
1001.2597
1024.0514
1035.1900
1053.0343
1060.8509
1072.2374
1087.8755
1117.4466
1135.2397
1141.6451
1157.8381
1165.5929
1187.3846
1207.4104
1222.6660
1230.6742
1239.8182
1269.1939
1285.8472
1288.4624
1289.3792
1306.8913
1329.9362
1332.6425
1343.0640
1373.3597
1383.6328
1394.2110
1395.8534
1407.1967
1408.2555
1413.5970
1462.3427
1475.0175
1479.5954
1484.0879
1486.4582
1493.0887
1501.1450
1513.3161
1532.3882
1591.0957
1618.9638
3009.3940
3013.1767
3017.8115
3045.2102
3052.0534
3060.6306
3075.5226
3082.0044
3090.7266
3100.3245
3111.5678
3166.2600
3201.2997
3213.9149
3216.3127
3247.1416
3267.9075
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27217052
Eh
Energy
Value
Units
HF
-1817.2721705
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27217052
Eh
Energy
Value
Units
HF
-1817.2721705
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34308931
Eh
Energy
Value
Units
HF
-1817.3430893
Eh
Report data
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